2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole

C15H18N4O2S — CID 135262108

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole
SMILESc1ccc2c(c1)OCC(CN1CCN(c3nncs3)CC1)O2
InChIInChI=1S/C15H18N4O2S/c1-2-4-14-13(3-1)20-10-12(21-14)9-18-5-7-19(8-6-18)15-17-16-11-22-15/h1-4,11-12H,5-10H2
InChIKeyVKRBRGYAHNQUQT-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.50
Rot. Bonds3

About 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole

2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole (PubChem CID 135262108) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole
PubChem CID135262108
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole
SMILESc1ccc2c(c1)OCC(CN1CCN(c3nncs3)CC1)O2
InChIInChI=1S/C15H18N4O2S/c1-2-4-14-13(3-1)20-10-12(21-14)9-18-5-7-19(8-6-18)15-17-16-11-22-15/h1-4,11-12H,5-10H2
InChIKeyVKRBRGYAHNQUQT-UHFFFAOYSA-N
XLogP1.50
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-5-(methoxymethyl)-1,3-thiazole
CID 135262305
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrazine
CID 14371343
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-propylpiperazine;dihydrochloride
CID 52997126
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine
CID 46209304
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane
CID 134708736
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 18136692
1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane
CID 145196746

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole (CID 135262108) is 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole is c1ccc2c(c1)OCC(CN1CCN(c3nncs3)CC1)O2.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole?
The InChIKey is VKRBRGYAHNQUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-2-4-14-13(3-1)20-10-12(21-14)9-18-5-7-19(8-6-18)15-17-16-11-22-15/h1-4,11-12H,5-10H2.
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole?
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole has a molecular weight of 318.40 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 135262108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).